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Compound Detail

CHEMBL60048

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COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60048
Phase Preclinical
Structure Type MOL
InChI Key KOEMMHBJOHMMBF-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.59
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O4
MW 412.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

Ki 11 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.99 7.99 10.3 1
Unchecked
CHEMBL612545
 Ki 7.99 7.99 10.3 3
Sigma 2 receptor
CHEMBL613288
 Ki 7.99 7.99 10.3 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.5 6.5 313.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.19 6.19 642.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.51 5.51 3078.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL3465
 Ki 5.51 5.51 3078.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma 2 receptor Ki = 10.3 nM 7.99 Inhibition of [3H](+)-DTG binding to Sigma opioid receptor (type 2) of rat liver... 14684327
Unchecked Ki = 10.3 nM 7.99 Binding affinity to sigma 2 receptor in rat liver membrane by saturation analysi... 18178434
Unchecked Ki = 10.3 nM 7.99 Binding affinity to sigma-2 opioid receptor (unknown origin) 23734634
Unchecked Ki = 10.3 nM 7.99 Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)buty... 24821398
Sigma intracellular receptor 2 Ki = 10.33 nM 7.99 Binding affinity to sigma-2 receptor (unknown origin) 29438891
D(3) dopamine receptor Ki = 313.0 nM 6.5 Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... 14684327
D(2) dopamine receptor Ki = 642.0 nM 6.19 Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... 14684327
Sigma non-opioid intracellular receptor 1 Ki = 3078.0 nM 5.51 Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig... 14684327
Sigma non-opioid intracellular receptor 1 Ki = 3078.0 nM 5.51 Binding affinity to sigma-1 opioid receptor (unknown origin) 23734634
Sigma non-opioid intracellular receptor 1 Ki = 3078.0 nM 5.51 Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)buty... 24821398
Sigma non-opioid intracellular receptor 1 Ki = 3078.0 nM 5.51 Binding affinity to sigma-1 receptor (unknown origin) 29438891

Literature References

PubMed DOI Target Context # Activities
14684327 10.1016/j.bmcl.2003.09.083 Sigma non-opioid intracellular receptor 1 2
18178434 10.1016/j.bmcl.2007.12.056 Unchecked 2
23734634 10.1021/jm301545c Unchecked 2
24821398 10.1021/jm5001453 Unchecked 2
14684327 10.1016/j.bmcl.2003.09.083 D(2) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 D(3) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Sigma 2 receptor 1
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1
24821398 10.1021/jm5001453 No relevant target 1
24821398 10.1021/jm5001453 Sigma non-opioid intracellular receptor 1 1
29438891 10.1016/j.ejmech.2017.11.016 Sigma non-opioid intracellular receptor 1 1
29438891 10.1016/j.ejmech.2017.11.016 Sigma intracellular receptor 2 1
33049607 10.1016/j.ejmech.2020.112906 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine